data_WMV
#

_chem_comp.id                                   WMV
_chem_comp.name                                 "N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H22 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       250.337
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WMV
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5RW5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
WMV  C13  C1   C  0  1  N  N  N  -32.839  31.250  -24.143   3.252  -0.473   0.075  C13  WMV   1  
WMV  C15  C2   C  0  1  N  N  N  -35.367  30.652  -23.875   5.663  -0.912   0.564  C15  WMV   2  
WMV  C17  C3   C  0  1  N  N  N  -34.616  32.210  -25.714   5.016   0.984  -0.929  C17  WMV   3  
WMV  C01  C4   C  0  1  N  N  N  -28.006  26.942  -25.308  -3.657  -2.472  -0.545  C01  WMV   4  
WMV  C02  C5   C  0  1  Y  N  N  -26.808  27.894  -25.135  -3.884  -1.063  -0.059  C02  WMV   5  
WMV  C05  C6   C  0  1  Y  N  N  -25.522  29.725  -24.965  -3.658   1.092   0.446  C05  WMV   6  
WMV  C06  C7   C  0  1  N  N  N  -25.039  31.163  -24.929  -3.193   2.511   0.651  C06  WMV   7  
WMV  C07  C8   C  0  1  Y  N  N  -26.809  29.313  -25.181  -2.947   0.068  -0.132  C07  WMV   8  
WMV  C08  C9   C  0  1  N  N  N  -27.994  30.281  -25.407  -1.582   0.096  -0.687  C08  WMV   9  
WMV  C11  C10  C  0  1  N  N  N  -30.274  31.173  -24.594   0.830  -0.153  -0.448  C11  WMV  10  
WMV  C12  C11  C  0  1  N  N  N  -31.478  30.603  -23.772   1.835  -0.502   0.652  C12  WMV  11  
WMV  C14  C12  C  0  1  N  N  N  -34.108  30.939  -23.232   4.246  -0.942   1.140  C14  WMV  12  
WMV  C16  C13  C  0  1  N  N  N  -35.470  31.199  -25.423   6.010   0.515   0.136  C16  WMV  13  
WMV  C18  C14  C  0  1  N  N  N  -33.064  31.735  -25.487   3.599   0.955  -0.353  C18  WMV  14  
WMV  N03  N1   N  0  1  Y  N  N  -25.549  27.497  -24.899  -4.953  -0.588   0.509  N03  WMV  15  
WMV  N10  N2   N  0  1  N  N  N  -29.121  30.261  -24.441  -0.527  -0.181   0.104  N10  WMV  16  
WMV  O04  O1   O  0  1  Y  N  N  -24.780  28.634  -24.802  -4.842   0.580   0.789  O04  WMV  17  
WMV  O09  O2   O  0  1  N  N  N  -27.982  31.047  -26.313  -1.408   0.369  -1.859  O09  WMV  18  
WMV  H1   H1   H  0  1  N  N  N  -32.622  32.231  -23.696   3.307  -1.135  -0.789  H1   WMV  19  
WMV  H2   H2   H  0  1  N  N  N  -36.170  31.122  -23.288   6.371  -1.247   1.323  H2   WMV  20  
WMV  H3   H3   H  0  1  N  N  N  -35.510  29.561  -23.884   5.717  -1.574  -0.300  H3   WMV  21  
WMV  H4   H4   H  0  1  N  N  N  -34.832  33.066  -25.058   5.264   2.001  -1.234  H4   WMV  22  
WMV  H5   H5   H  0  1  N  N  N  -34.753  32.509  -26.764   5.071   0.322  -1.793  H5   WMV  23  
WMV  H6   H6   H  0  1  N  N  N  -27.665  25.901  -25.208  -3.977  -2.554  -1.583  H6   WMV  24  
WMV  H7   H7   H  0  1  N  N  N  -28.759  27.157  -24.536  -2.596  -2.714  -0.471  H7   WMV  25  
WMV  H8   H8   H  0  1  N  N  N  -28.450  27.088  -26.304  -4.231  -3.165   0.069  H8   WMV  26  
WMV  H9   H9   H  0  1  N  N  N  -23.955  31.182  -24.743  -3.983   3.085   1.135  H9   WMV  27  
WMV  H10  H10  H  0  1  N  N  N  -25.254  31.646  -25.893  -2.303   2.514   1.281  H10  WMV  28  
WMV  H11  H11  H  0  1  N  N  N  -25.558  31.704  -24.124  -2.957   2.959  -0.314  H11  WMV  29  
WMV  H12  H12  H  0  1  N  N  N  -30.008  32.172  -24.217   1.045   0.843  -0.834  H12  WMV  30  
WMV  H13  H13  H  0  1  N  N  N  -30.551  31.244  -25.656   0.909  -0.881  -1.256  H13  WMV  31  
WMV  H14  H14  H  0  1  N  N  N  -31.545  29.521  -23.956   1.621  -1.498   1.038  H14  WMV  32  
WMV  H15  H15  H  0  1  N  N  N  -31.287  30.782  -22.704   1.757   0.226   1.460  H15  WMV  33  
WMV  H16  H16  H  0  1  N  N  N  -33.855  30.067  -22.611   4.192  -0.280   2.005  H16  WMV  34  
WMV  H17  H17  H  0  1  N  N  N  -34.266  31.816  -22.587   3.999  -1.958   1.445  H17  WMV  35  
WMV  H18  H18  H  0  1  N  N  N  -36.497  31.555  -25.595   5.956   1.177   1.000  H18  WMV  36  
WMV  H19  H19  H  0  1  N  N  N  -35.254  30.360  -26.100   7.019   0.536  -0.275  H19  WMV  37  
WMV  H20  H20  H  0  1  N  N  N  -32.831  30.930  -26.199   2.892   1.289  -1.111  H20  WMV  38  
WMV  H21  H21  H  0  1  N  N  N  -32.399  32.592  -25.672   3.545   1.617   0.512  H21  WMV  39  
WMV  H22  H22  H  0  1  N  N  N  -29.100  29.620  -23.674  -0.665  -0.399   1.039  H22  WMV  40  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
WMV  O09  C08  DOUB  N  N   1  
WMV  C17  C18  SING  N  N   2  
WMV  C17  C16  SING  N  N   3  
WMV  C18  C13  SING  N  N   4  
WMV  C16  C15  SING  N  N   5  
WMV  C08  C07  SING  N  N   6  
WMV  C08  N10  SING  N  N   7  
WMV  C01  C02  SING  N  N   8  
WMV  C07  C02  SING  Y  N   9  
WMV  C07  C05  DOUB  Y  N  10  
WMV  C02  N03  DOUB  Y  N  11  
WMV  C05  C06  SING  N  N  12  
WMV  C05  O04  SING  Y  N  13  
WMV  N03  O04  SING  Y  N  14  
WMV  C11  N10  SING  N  N  15  
WMV  C11  C12  SING  N  N  16  
WMV  C13  C12  SING  N  N  17  
WMV  C13  C14  SING  N  N  18  
WMV  C15  C14  SING  N  N  19  
WMV  C13  H1   SING  N  N  20  
WMV  C15  H2   SING  N  N  21  
WMV  C15  H3   SING  N  N  22  
WMV  C17  H4   SING  N  N  23  
WMV  C17  H5   SING  N  N  24  
WMV  C01  H6   SING  N  N  25  
WMV  C01  H7   SING  N  N  26  
WMV  C01  H8   SING  N  N  27  
WMV  C06  H9   SING  N  N  28  
WMV  C06  H10  SING  N  N  29  
WMV  C06  H11  SING  N  N  30  
WMV  C11  H12  SING  N  N  31  
WMV  C11  H13  SING  N  N  32  
WMV  C12  H14  SING  N  N  33  
WMV  C12  H15  SING  N  N  34  
WMV  C14  H16  SING  N  N  35  
WMV  C14  H17  SING  N  N  36  
WMV  C16  H18  SING  N  N  37  
WMV  C16  H19  SING  N  N  38  
WMV  C18  H20  SING  N  N  39  
WMV  C18  H21  SING  N  N  40  
WMV  N10  H22  SING  N  N  41  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
WMV  SMILES            ACDLabs               12.01  "C2(CCNC(c1c(C)noc1C)=O)CCCCC2"  
WMV  InChI             InChI                 1.03   "InChI=1S/C14H22N2O2/c1-10-13(11(2)18-16-10)14(17)15-9-8-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,17)"  
WMV  InChIKey          InChI                 1.03   GQYKDIBHTYIVTB-UHFFFAOYSA-N  
WMV  SMILES_CANONICAL  CACTVS                3.385  "Cc1onc(C)c1C(=O)NCCC2CCCCC2"  
WMV  SMILES            CACTVS                3.385  "Cc1onc(C)c1C(=O)NCCC2CCCCC2"  
WMV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(on1)C)C(=O)NCCC2CCCCC2"  
WMV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(on1)C)C(=O)NCCC2CCCCC2"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WMV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide"  
WMV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WMV  "Create component"  2020-10-30  RCSB  
WMV  "Initial release"   2020-11-11  RCSB  
##
